propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H36FN6O7P — CID 159103477

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159103477) has the molecular formula C27H36FN6O7P and a molecular weight of 606.59 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159103477
• Molecular Formula: C27H36FN6O7P
• Molecular Weight: 606.59 g/mol
• Exact Mass: 606.24
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C)C2CC2)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@H]3F)c2n1
• InChI: InChI=1S/C27H36FN6O7P/c1-15(2)39-27(36)16(3)32-42(37,41-19-9-7-6-8-10-19)38-13-20-23(35)21(28)26(40-20)34-14-29-22-24(33(5)18-11-12-18)30-17(4)31-25(22)34/h6-10,14-16,18,20-21,23,26,35H,11-13H2,1-5H3,(H,32,37)/t16-,20+,21-,23+,26+,42?/m0/s1
• InChIKey: IBADUOCEMOXWQP-BPMCBKACSA-N
• XLogP: 3.46
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159103477) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc(N(C)C2CC2)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@H]3F)c2n1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IBADUOCEMOXWQP-BPMCBKACSA-N. The full InChI is InChI=1S/C27H36FN6O7P/c1-15(2)39-27(36)16(3)32-42(37,41-19-9-7-6-8-10-19)38-13-20-23(35)21(28)26(40-20)34-14-29-22-24(33(5)18-11-12-18)30-17(4)31-25(22)34/h6-10,14-16,18,20-21,23,26,35H,11-13H2,1-5H3,(H,32,37)/t16-,20+,21-,23+,26+,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 606.59 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159103477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).